5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase ID: 461435
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c12n(nc(c1)C#N)CCN(C(=O)Cn1c(ncc1)c1ccccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H16N6O/c19-11-15-10-16-12-22(8-9-24(16)21-15)17(25)13-23-7-6-20-18(23)14-4-2-1-3-5-14/h1-7,10H,8-9,12-13H2
• InChIKey: IYGLFURRILDTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-[2-(2-phenylimidazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80201334
• LogD (pH = 7.4): 1.3456869
• Log P: 1.3643708
• Molar Refractivity: 113.4854 cm^3
• Polarizability: 35.332886 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.91
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3